N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C23H30N6O3S — CID 16665956

About N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide

N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 16665956) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 16665956
• Molecular Formula: C23H30N6O3S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.21
• IUPAC Name: N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CCOCC3)n2)cc1
• InChI: InChI=1S/C23H30N6O3S/c1-4-28(5-2)33(30,31)20-8-6-18(7-9-20)26-23-24-13-10-21(27-23)22-16-25-17(3)29(22)19-11-14-32-15-12-19/h6-10,13,16,19H,4-5,11-12,14-15H2,1-3H3,(H,24,26,27)
• InChIKey: PNJPYAABUAYTTP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 16665956) is N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CCOCC3)n2)cc1.

What is the InChIKey of N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is PNJPYAABUAYTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-4-28(5-2)33(30,31)20-8-6-18(7-9-20)26-23-24-13-10-21(27-23)22-16-25-17(3)29(22)19-11-14-32-15-12-19/h6-10,13,16,19H,4-5,11-12,14-15H2,1-3H3,(H,24,26,27).

What are the key properties of N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?

N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 470.60 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 16665956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).